5-methoxy-2,4-bis(trifluoromethyl)aniline

C9H7F6NO — CID 134640552

IUPAC5-methoxy-2,4-bis(trifluoromethyl)aniline
SMILESCOc1cc(N)c(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H7F6NO/c1-17-7-3-6(16)4(8(10,11)12)2-5(7)9(13,14)15/h2-3H,16H2,1H3
InChIKeyXQILTGGRMPKFDW-UHFFFAOYSA-N
MW259.15 g/mol
LogP3.32
Rot. Bonds1

About 5-methoxy-2,4-bis(trifluoromethyl)aniline

5-methoxy-2,4-bis(trifluoromethyl)aniline (PubChem CID 134640552) has the molecular formula C9H7F6NO and a molecular weight of 259.15 g/mol. Its IUPAC name is 5-methoxy-2,4-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-methoxy-2,4-bis(trifluoromethyl)aniline
PubChem CID134640552
Molecular FormulaC9H7F6NO
Molecular Weight259.15 g/mol
Exact Mass259.04
IUPAC Name5-methoxy-2,4-bis(trifluoromethyl)aniline
SMILESCOc1cc(N)c(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H7F6NO/c1-17-7-3-6(16)4(8(10,11)12)2-5(7)9(13,14)15/h2-3H,16H2,1H3
InChIKeyXQILTGGRMPKFDW-UHFFFAOYSA-N
XLogP3.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-(trifluoromethyl)benzene-1,4-diamine
CID 162535431
1-methoxy-5-methyl-2,4-bis(trifluoromethyl)benzene
CID 135743171
4-(5-amino-2,4-dimethoxyphenyl)-6-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]benzene-1,3-diamine
CID 163722931
2,4-bis(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]aniline
CID 57128083
1-bromo-2,4-dimethoxy-5-(trifluoromethyl)benzene
CID 131371239
4-methoxy-2-(trifluoromethyl)aniline
CID 22601721
4-[4-methoxy-3-(trifluoromethyl)phenyl]aniline
CID 166784771
5-methoxy-2-methyl-4-(trifluoromethyl)phenol
CID 142839437
1-chloro-2-fluoro-4-methoxy-5-(trifluoromethyl)benzene
CID 171001576
3-methoxy-5-(trifluoromethyl)pyridin-4-amine
CID 118806516
5-[3-[5-amino-2,4-bis(trifluoromethyl)phenoxy]-2,4-bis(trifluoromethyl)phenoxy]-2,4-bis(trifluoromethyl)aniline
CID 18691924
5-methoxy-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 87877149

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,4-bis(trifluoromethyl)aniline?
The IUPAC name of 5-methoxy-2,4-bis(trifluoromethyl)aniline (CID 134640552) is 5-methoxy-2,4-bis(trifluoromethyl)aniline.
What is the SMILES notation for 5-methoxy-2,4-bis(trifluoromethyl)aniline?
The canonical SMILES for 5-methoxy-2,4-bis(trifluoromethyl)aniline is COc1cc(N)c(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 5-methoxy-2,4-bis(trifluoromethyl)aniline?
The InChIKey is XQILTGGRMPKFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6NO/c1-17-7-3-6(16)4(8(10,11)12)2-5(7)9(13,14)15/h2-3H,16H2,1H3.
What are the key properties of 5-methoxy-2,4-bis(trifluoromethyl)aniline?
5-methoxy-2,4-bis(trifluoromethyl)aniline has a molecular weight of 259.15 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,4-bis(trifluoromethyl)aniline is sourced from PubChem (CID 134640552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).